USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -124:sc= 0.0615 (180deg=-0.0855) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.0308 (180deg=-0.219) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.319 4.600 1.916 1.00 1.00 N ATOM 2 CA LYS A 1 7.662 3.831 0.832 1.00 1.00 C ATOM 3 C LYS A 1 6.574 2.933 1.398 1.00 1.00 C ATOM 4 O LYS A 1 6.581 2.616 2.585 1.00 1.00 O ATOM 5 CB LYS A 1 8.690 2.992 0.071 1.00 1.00 C ATOM 6 CG LYS A 1 9.720 3.823 -0.671 1.00 1.00 C ATOM 7 CD LYS A 1 10.676 2.953 -1.474 1.00 1.00 C ATOM 8 CE LYS A 1 9.952 2.179 -2.566 1.00 1.00 C ATOM 9 NZ LYS A 1 9.296 3.081 -3.553 1.00 1.00 N ATOM 0 H1 LYS A 1 8.258 5.617 1.706 1.00 1.00 H new ATOM 0 H2 LYS A 1 7.842 4.403 2.819 1.00 1.00 H new ATOM 0 H3 LYS A 1 9.318 4.320 1.984 1.00 1.00 H new ATOM 0 HA LYS A 1 7.206 4.539 0.140 1.00 1.00 H new ATOM 0 HB2 LYS A 1 9.203 2.335 0.774 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.169 2.352 -0.642 1.00 1.00 H new ATOM 0 HG2 LYS A 1 9.213 4.518 -1.340 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.286 4.422 0.042 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.448 3.579 -1.922 1.00 1.00 H new ATOM 0 HD3 LYS A 1 11.180 2.254 -0.806 1.00 1.00 H new ATOM 0 HE2 LYS A 1 10.662 1.533 -3.082 1.00 1.00 H new ATOM 0 HE3 LYS A 1 9.201 1.531 -2.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 8.992 2.528 -4.380 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 8.468 3.532 -3.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 9.969 3.814 -3.855 1.00 1.00 H new ATOM 25 N ARG A 2 5.634 2.545 0.544 1.00 1.00 N ATOM 26 CA ARG A 2 4.528 1.685 0.949 1.00 1.00 C ATOM 27 C ARG A 2 4.881 0.217 0.736 1.00 1.00 C ATOM 28 O ARG A 2 5.592 -0.119 -0.215 1.00 1.00 O ATOM 29 CB ARG A 2 3.254 2.044 0.168 1.00 1.00 C ATOM 30 CG ARG A 2 2.747 3.447 0.443 1.00 1.00 C ATOM 31 CD ARG A 2 1.468 3.747 -0.324 1.00 1.00 C ATOM 32 NE ARG A 2 0.419 2.759 -0.055 1.00 1.00 N ATOM 33 CZ ARG A 2 -0.558 2.930 0.838 1.00 1.00 C ATOM 34 NH1 ARG A 2 -0.615 4.048 1.558 1.00 1.00 N ATOM 35 NH2 ARG A 2 -1.459 1.969 1.025 1.00 1.00 N ATOM 0 H ARG A 2 5.616 2.814 -0.440 1.00 1.00 H new ATOM 0 HA ARG A 2 4.343 1.845 2.011 1.00 1.00 H new ATOM 0 HB2 ARG A 2 3.451 1.941 -0.899 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.471 1.328 0.418 1.00 1.00 H new ATOM 0 HG2 ARG A 2 2.566 3.565 1.511 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.514 4.171 0.168 1.00 1.00 H new ATOM 0 HD2 ARG A 2 1.108 4.740 -0.054 1.00 1.00 H new ATOM 0 HD3 ARG A 2 1.682 3.766 -1.393 1.00 1.00 H new ATOM 0 HE ARG A 2 0.437 1.887 -0.583 1.00 1.00 H new ATOM 0 HH11 ARG A 2 0.088 4.775 1.428 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -1.362 4.178 2.240 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -1.402 1.105 0.487 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -2.207 2.097 1.707 1.00 1.00 H new ATOM 49 N PRO A 3 4.432 -0.666 1.638 1.00 1.00 N ATOM 50 CA PRO A 3 4.679 -2.108 1.526 1.00 1.00 C ATOM 51 C PRO A 3 4.030 -2.708 0.275 1.00 1.00 C ATOM 52 O PRO A 3 2.852 -2.477 0.006 1.00 1.00 O ATOM 53 CB PRO A 3 4.036 -2.688 2.792 1.00 1.00 C ATOM 54 CG PRO A 3 3.886 -1.534 3.724 1.00 1.00 C ATOM 55 CD PRO A 3 3.676 -0.333 2.853 1.00 1.00 C ATOM 0 HA PRO A 3 5.742 -2.332 1.437 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.070 -3.142 2.570 1.00 1.00 H new ATOM 0 HB3 PRO A 3 4.661 -3.467 3.229 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.042 -1.682 4.397 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.773 -1.416 4.346 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.620 -0.170 2.639 1.00 1.00 H new ATOM 0 HD3 PRO A 3 4.050 0.576 3.324 1.00 1.00 H new ATOM 63 N PRO A 4 4.795 -3.481 -0.505 1.00 1.00 N ATOM 64 CA PRO A 4 4.307 -4.081 -1.747 1.00 1.00 C ATOM 65 C PRO A 4 3.245 -5.157 -1.512 1.00 1.00 C ATOM 66 O PRO A 4 3.525 -6.210 -0.933 1.00 1.00 O ATOM 67 CB PRO A 4 5.559 -4.699 -2.377 1.00 1.00 C ATOM 68 CG PRO A 4 6.710 -4.117 -1.629 1.00 1.00 C ATOM 69 CD PRO A 4 6.201 -3.809 -0.255 1.00 1.00 C ATOM 0 HA PRO A 4 3.820 -3.338 -2.378 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.545 -5.786 -2.293 1.00 1.00 H new ATOM 0 HB3 PRO A 4 5.621 -4.463 -3.439 1.00 1.00 H new ATOM 0 HG2 PRO A 4 7.543 -4.819 -1.588 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.077 -3.216 -2.119 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.306 -4.661 0.417 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.738 -2.976 0.200 1.00 1.00 H new ATOM 77 N GLY A 5 2.014 -4.858 -1.911 1.00 1.00 N ATOM 78 CA GLY A 5 0.930 -5.821 -1.793 1.00 1.00 C ATOM 79 C GLY A 5 0.361 -5.923 -0.393 1.00 1.00 C ATOM 80 O GLY A 5 -0.698 -6.521 -0.197 1.00 1.00 O ATOM 0 H GLY A 5 1.744 -3.962 -2.316 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.132 -5.544 -2.482 1.00 1.00 H new ATOM 0 HA3 GLY A 5 1.291 -6.802 -2.102 1.00 1.00 H new ATOM 84 N PHE A 6 1.027 -5.307 0.569 1.00 1.00 N ATOM 85 CA PHE A 6 0.588 -5.377 1.953 1.00 1.00 C ATOM 86 C PHE A 6 0.082 -4.026 2.441 1.00 1.00 C ATOM 87 O PHE A 6 0.450 -2.984 1.901 1.00 1.00 O ATOM 88 CB PHE A 6 1.722 -5.862 2.856 1.00 1.00 C ATOM 89 CG PHE A 6 2.171 -7.262 2.555 1.00 1.00 C ATOM 90 CD1 PHE A 6 3.460 -7.508 2.115 1.00 1.00 C ATOM 91 CD2 PHE A 6 1.300 -8.330 2.702 1.00 1.00 C ATOM 92 CE1 PHE A 6 3.879 -8.793 1.834 1.00 1.00 C ATOM 93 CE2 PHE A 6 1.711 -9.619 2.421 1.00 1.00 C ATOM 94 CZ PHE A 6 3.002 -9.853 1.986 1.00 1.00 C ATOM 0 H PHE A 6 1.871 -4.754 0.418 1.00 1.00 H new ATOM 0 HA PHE A 6 -0.234 -6.091 2.000 1.00 1.00 H new ATOM 0 HB2 PHE A 6 2.571 -5.187 2.753 1.00 1.00 H new ATOM 0 HB3 PHE A 6 1.396 -5.809 3.895 1.00 1.00 H new ATOM 0 HD1 PHE A 6 4.147 -6.684 1.990 1.00 1.00 H new ATOM 0 HD2 PHE A 6 0.290 -8.153 3.040 1.00 1.00 H new ATOM 0 HE1 PHE A 6 4.889 -8.971 1.496 1.00 1.00 H new ATOM 0 HE2 PHE A 6 1.024 -10.443 2.541 1.00 1.00 H new ATOM 0 HZ PHE A 6 3.325 -10.860 1.765 1.00 1.00 H new ATOM 104 N SER A 7 -0.810 -4.054 3.420 1.00 1.00 N ATOM 105 CA SER A 7 -1.335 -2.826 3.999 1.00 1.00 C ATOM 106 C SER A 7 -0.418 -2.351 5.123 1.00 1.00 C ATOM 107 O SER A 7 0.047 -3.159 5.928 1.00 1.00 O ATOM 108 CB SER A 7 -2.748 -3.054 4.536 1.00 1.00 C ATOM 109 OG SER A 7 -3.591 -3.607 3.533 1.00 1.00 O ATOM 0 H SER A 7 -1.184 -4.910 3.829 1.00 1.00 H new ATOM 0 HA SER A 7 -1.377 -2.060 3.224 1.00 1.00 H new ATOM 0 HB2 SER A 7 -2.711 -3.724 5.395 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.165 -2.110 4.886 1.00 1.00 H new ATOM 0 HG SER A 7 -4.489 -3.746 3.900 1.00 1.00 H new ATOM 115 N PRO A 8 -0.115 -1.052 5.186 1.00 1.00 N ATOM 116 CA PRO A 8 0.736 -0.509 6.216 1.00 1.00 C ATOM 117 C PRO A 8 -0.049 -0.297 7.496 1.00 1.00 C ATOM 118 O PRO A 8 -1.037 0.439 7.526 1.00 1.00 O ATOM 119 CB PRO A 8 1.211 0.835 5.632 1.00 1.00 C ATOM 120 CG PRO A 8 0.505 0.989 4.319 1.00 1.00 C ATOM 121 CD PRO A 8 -0.629 0.009 4.331 1.00 1.00 C ATOM 0 HA PRO A 8 1.565 -1.168 6.474 1.00 1.00 H new ATOM 0 HB2 PRO A 8 0.970 1.659 6.303 1.00 1.00 H new ATOM 0 HB3 PRO A 8 2.292 0.841 5.496 1.00 1.00 H new ATOM 0 HG2 PRO A 8 0.137 2.007 4.193 1.00 1.00 H new ATOM 0 HG3 PRO A 8 1.182 0.790 3.488 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -1.542 0.449 4.733 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -0.864 -0.353 3.330 1.00 1.00 H new ATOM 129 N PHE A 9 0.385 -0.960 8.533 1.00 1.00 N ATOM 130 CA PHE A 9 -0.255 -0.862 9.837 1.00 1.00 C ATOM 131 C PHE A 9 0.359 0.264 10.652 1.00 1.00 C ATOM 132 O PHE A 9 -0.334 1.270 10.896 1.00 1.00 O ATOM 133 CB PHE A 9 -0.150 -2.180 10.601 1.00 1.00 C ATOM 134 CG PHE A 9 -0.979 -3.271 10.000 1.00 1.00 C ATOM 135 CD1 PHE A 9 -2.341 -3.111 9.821 1.00 1.00 C ATOM 136 CD2 PHE A 9 -0.391 -4.461 9.630 1.00 1.00 C ATOM 137 CE1 PHE A 9 -3.102 -4.125 9.273 1.00 1.00 C ATOM 138 CE2 PHE A 9 -1.140 -5.478 9.085 1.00 1.00 C ATOM 139 CZ PHE A 9 -2.529 -5.271 8.867 1.00 1.00 C ATOM 140 OXT PHE A 9 1.539 0.141 11.040 1.00 1.00 O ATOM 0 H PHE A 9 1.190 -1.585 8.509 1.00 1.00 H new ATOM 0 HA PHE A 9 -1.310 -0.643 9.674 1.00 1.00 H new ATOM 0 HB2 PHE A 9 0.893 -2.496 10.628 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -0.461 -2.021 11.633 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -2.814 -2.185 10.112 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.671 -4.597 9.770 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -4.169 -3.996 9.170 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -0.679 -6.420 8.827 1.00 1.00 H new ATOM 0 HZ PHE A 9 -3.121 -6.030 8.378 1.00 1.00 H new TER 150 PHE A 9